Hello, How can I save the coordinates (in pdb or xyz format) for a particular snap shot.
Nilesh On Sat, October 8, 2011 10:06 am, lina wrote: > On Sat, Oct 8, 2011 at 2:21 AM, Nilesh Dhumal > <[email protected]>wrote: > > >> Hello, >> >> >> I have a system with 128 emi (cations) and 128 Cl (anions). I run the >> simulation for 20 ns. >> >> I want to save snap-shot at 5ns, 10ns, 15ns and 20ns. >> >> > trjconv use -dt 5000 > >> >> I don't want to save snap shot for 128 ion-pairs. How can I take >> average over 128 ion pairs and save snap shot for a single ion pair. >> > I don't understand the average mean here? > if you wanna get the average.pdb in some time interval try g_rmsf -ox -b > -e > > > you may wait for some other better answers. > > >> Basically I want to use classical md geometry for quatum chemical >> calculation. >> >> I am using Gromacs 4.0.7 version. >> >> >> Thanks >> >> >> Nilesh >> >> >> >> >> >> >> >> >> >> >> -- >> gmx-users mailing list [email protected] >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to [email protected]. Can't post? >> Read http://www.gromacs.org/Support/Mailing_Lists >> >> > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. Can't post? Read > http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
